#------------------------------------------------------------------------------ #$Date: 2012-09-11 12:26:43 +0300 (Tue, 11 Sep 2012) $ #$Revision: 66590 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/23/43/2234311.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2234311_Fobs loop_ _publ_author_name 'Kuehne, Martin E.' 'Waterman, Rory' _publ_section_title ; rac-18-Methoxycoronaridine hydrochloride ; _journal_coeditor_code LD2049 _journal_issue 4 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1041 _journal_volume 68 _journal_year 2012 _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.000 _cell_angle_beta 110.221 _cell_angle_gamma 90.000 _cell_length_a 9.3692 _cell_length_b 20.1613 _cell_length_c 11.6281 _exptl_crystal_F_000 864.00 _reflns_d_resolution_high 0.7900 _[local]_cod_data_source_file ld2049Isup3.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' MK002_0m in P2(1)/n' _shelx_refln_list_code 4 _shelx_f_calc_maximum 168.94 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 2517.80 2643.04 85.97 o 4 0 0 198.81 289.87 20.55 o 6 0 0 567.75 639.82 44.07 o 8 0 0 479.44 634.73 62.98 o 10 0 0 28.23 33.72 57.45 o 1 1 0 7498.18 7348.29 60.39 o 2 1 0 10659.23 11025.65 86.04 o 3 1 0 12647.10 13207.87 103.94 o 4 1 0 616.10 653.95 21.32 o 5 1 0 2203.07 2404.62 32.63 o 6 1 0 22.45 21.33 16.79 o 7 1 0 3903.58 3812.00 56.72 o 8 1 0 5.98 6.78 31.26 o 9 1 0 5.40 16.44 35.73 o 10 1 0 93.54 82.85 40.78 o 11 1 0 24.13 57.64 44.35 o 0 2 0 28539.26 27007.46 303.30 o 1 2 0 8602.14 8392.74 69.39 o 2 2 0 17.94 53.79 9.00 o 3 2 0 10.15 40.22 13.23 o 4 2 0 3856.60 3748.36 39.39 o 5 2 0 128.76 133.73 14.01 o 6 2 0 405.58 374.26 20.68 o 7 2 0 620.44 741.74 85.42 o 8 2 0 71.05 84.53 29.48 o 9 2 0 7.20 20.72 36.62 o 10 2 0 7.99 29.99 40.27 o 11 2 0 391.64 475.02 50.80 o 1 3 0 326.77 373.07 12.49 o 2 3 0 81.06 92.30 8.24 o 3 3 0 2865.45 2943.24 31.63 o 4 3 0 442.79 458.71 17.68 o 5 3 0 162.10 185.65 24.99 o 6 3 0 160.14 171.94 18.61 o 7 3 0 131.31 142.58 24.47 o 8 3 0 6129.59 6204.62 89.40 o 9 3 0 157.20 154.48 37.80 o 10 3 0 54.73 62.91 43.02 o 11 3 0 4.21 17.09 43.99 o 0 4 0 33.23 20.30 17.35 o 1 4 0 9932.50 9640.29 80.57 o 2 4 0 2052.69 2101.72 27.66 o 3 4 0 449.21 436.85 14.18 o 4 4 0 1090.16 1145.49 25.86 o 5 4 0 23.87 33.64 14.08 o 6 4 0 101.57 123.25 21.28 o 7 4 0 11.55 17.74 23.48 o 8 4 0 0.16 39.54 30.23 o 9 4 0 309.13 352.95 53.76 o 10 4 0 89.98 30.31 40.33 o 1 5 0 108.76 137.19 10.85 o 2 5 0 706.22 668.27 24.15 o 3 5 0 230.12 263.23 16.56 o 4 5 0 1650.93 1605.89 27.90 o 5 5 0 1048.24 1150.01 27.47 o 6 5 0 31.86 51.41 21.43 o 7 5 0 184.77 207.44 25.75 o 8 5 0 2489.80 2449.00 58.16 o 9 5 0 61.64 101.76 34.70 o 10 5 0 27.09 37.69 39.71 o 0 6 0 12741.12 12373.18 137.51 o 1 6 0 528.68 607.86 24.09 o 2 6 0 1717.24 1715.77 23.26 o 3 6 0 5.36 5.84 11.72 o 4 6 0 795.62 854.84 51.76 o 5 6 0 384.15 364.60 22.56 o 6 6 0 518.34 603.59 28.81 o 7 6 0 83.74 101.36 26.14 o 8 6 0 95.52 127.53 32.40 o 9 6 0 48.07 17.45 32.72 o 10 6 0 25.86 -40.28 40.28 o 1 7 0 1504.46 1408.75 23.23 o 2 7 0 0.36 1.69 13.40 o 3 7 0 79.31 100.02 15.07 o 4 7 0 358.97 412.62 24.29 o 5 7 0 1361.91 1344.75 35.80 o 6 7 0 215.88 149.30 24.02 o 7 7 0 2021.29 1893.75 45.94 o 8 7 0 1157.07 1127.12 44.84 o 9 7 0 136.08 73.91 34.60 o 10 7 0 35.74 24.86 41.49 o 0 8 0 2327.92 2190.87 40.48 o 1 8 0 109.00 98.69 12.68 o 2 8 0 141.12 123.58 15.02 o 3 8 0 219.83 191.18 15.06 o 4 8 0 1951.62 1907.93 37.32 o 5 8 0 1990.55 2003.09 40.50 o 6 8 0 383.40 354.43 25.55 o 7 8 0 15.19 32.99 26.11 o 8 8 0 197.68 174.96 30.14 o 9 8 0 166.85 120.06 36.22 o 10 8 0 23.04 64.70 53.09 o 1 9 0 3707.29 3893.47 41.42 o 2 9 0 109.36 142.78 15.16 o 3 9 0 1811.47 1785.49 37.26 o 4 9 0 57.92 60.57 20.99 o 5 9 0 101.91 103.60 25.09 o 6 9 0 38.48 11.57 23.92 o 7 9 0 36.84 12.62 25.44 o 8 9 0 37.21 9.60 29.49 o 9 9 0 81.70 26.20 41.31 o 10 9 0 46.20 25.53 38.63 o 0 10 0 945.27 925.44 56.83 o 1 10 0 8408.77 8962.44 77.33 o 2 10 0 193.81 224.72 14.81 o 3 10 0 515.73 471.64 34.27 o 4 10 0 1974.32 1910.99 39.10 o 5 10 0 83.40 91.88 22.71 o 6 10 0 993.64 990.24 39.20 o 7 10 0 1.58 -14.63 26.54 o 8 10 0 531.97 514.95 35.64 o 9 10 0 50.38 -15.93 35.83 o 10 10 0 7.95 -44.30 45.62 o 1 11 0 1.92 -13.64 13.64 o 2 11 0 464.93 542.56 21.87 o 3 11 0 3501.99 3441.04 44.76 o 4 11 0 53.34 56.93 20.50 o 5 11 0 6.60 -21.85 21.85 o 6 11 0 48.71 71.49 25.53 o 7 11 0 146.91 178.39 28.80 o 8 11 0 648.34 581.34 37.04 o 9 11 0 0.14 1.39 36.38 o 10 11 0 38.98 -34.52 43.76 o 0 12 0 11933.92 12523.61 147.66 o 1 12 0 440.43 442.52 19.86 o 2 12 0 179.34 240.31 18.01 o 3 12 0 561.79 620.79 25.05 o 4 12 0 82.66 74.48 21.55 o 5 12 0 634.39 617.92 33.35 o 6 12 0 99.66 89.46 26.49 o 7 12 0 279.29 279.68 30.62 o 8 12 0 376.50 346.96 32.77 o 9 12 0 44.42 67.08 37.56 o 1 13 0 128.97 165.17 17.14 o 2 13 0 228.53 256.05 25.09 o 3 13 0 824.79 778.13 29.52 o 4 13 0 1038.19 976.39 36.88 o 5 13 0 68.79 83.93 24.63 o 6 13 0 102.44 43.18 26.64 o 7 13 0 212.03 228.57 31.55 o 8 13 0 0.09 -27.00 30.21 o 9 13 0 5.38 17.15 37.13 o 0 14 0 298.91 283.52 27.00 o 1 14 0 5.06 -1.68 16.43 o 2 14 0 27.22 47.77 18.92 o 3 14 0 26.22 -7.86 21.65 o 4 14 0 1374.07 1449.54 46.94 o 5 14 0 251.55 247.50 27.93 o 6 14 0 890.32 872.52 42.16 o 7 14 0 349.25 360.34 33.01 o 8 14 0 155.07 156.78 36.42 o 9 14 0 82.12 57.15 38.80 o 1 15 0 1557.66 1607.10 32.94 o 2 15 0 269.18 242.24 21.50 o 3 15 0 34.98 1.08 22.76 o 4 15 0 469.15 478.71 57.56 o 5 15 0 445.91 434.11 31.04 o 6 15 0 95.17 117.20 29.34 o 7 15 0 1.30 -2.50 34.33 o 8 15 0 147.96 87.17 39.57 o 9 15 0 53.41 26.32 40.19 o 0 16 0 1135.10 1165.26 44.62 o 1 16 0 76.55 67.07 20.54 o 2 16 0 103.98 110.98 21.96 o 3 16 0 31.95 -5.29 24.57 o 4 16 0 1294.92 1284.91 42.51 o 5 16 0 114.40 86.01 28.70 o 6 16 0 274.42 224.41 35.76 o 7 16 0 115.57 136.32 36.39 o 8 16 0 8.06 -22.86 38.20 o 1 17 0 526.80 495.34 26.73 o 2 17 0 5.31 12.92 22.57 o 3 17 0 267.94 243.29 27.65 o 4 17 0 1226.26 1190.88 43.11 o 5 17 0 43.39 26.19 32.30 o 6 17 0 60.03 53.75 34.02 o 7 17 0 209.98 205.55 39.41 o 8 17 0 448.77 476.35 45.33 o 0 18 0 60.09 44.23 53.44 o 1 18 0 0.19 20.07 22.91 o 2 18 0 331.33 380.28 26.73 o 3 18 0 1.88 10.64 32.49 o 4 18 0 808.06 818.00 46.47 o 5 18 0 148.67 116.96 34.00 o 6 18 0 112.16 135.77 37.60 o 7 18 0 0.26 11.56 38.90 o 1 19 0 145.45 169.93 25.42 o 2 19 0 141.38 140.12 28.42 o 3 19 0 139.88 162.02 33.27 o 4 19 0 23.43 62.61 34.00 o 5 19 0 458.66 473.30 42.02 o 6 19 0 37.89 37.30 42.09 o 7 19 0 145.48 170.98 46.50 o 0 20 0 1850.08 1734.17 98.99 o 1 20 0 17.01 -13.96 32.08 o 2 20 0 45.53 56.96 38.05 o 3 20 0 101.49 15.19 34.11 o 4 20 0 344.16 398.71 39.73 o 5 20 0 23.68 3.18 41.80 o 6 20 0 7.63 61.53 43.50 o 1 21 0 1.62 52.99 37.68 o 2 21 0 0.32 -15.70 36.26 o 3 21 0 349.91 377.82 45.70 o 4 21 0 72.54 48.25 42.26 o 5 21 0 51.89 77.57 42.50 o 6 21 0 2.44 24.39 44.62 o 0 22 0 464.41 531.45 62.85 o 1 22 0 23.25 -11.75 52.37 o 2 22 0 202.56 295.27 43.05 o 3 22 0 23.41 96.58 40.81 o 4 22 0 115.92 128.69 43.90 o 5 22 0 166.48 108.30 44.65 o 1 23 0 0.97 123.31 81.65 o 2 23 0 49.10 17.07 61.11 o 3 23 0 0.75 -0.39 51.03 o 4 23 0 41.34 87.89 46.24 o 0 24 0 102.45 181.75 83.61 o 1 24 0 203.07 250.54 88.92 o 2 24 0 0.19 63.19 83.89 o 3 24 0 3.82 -80.74 131.00 o 1 25 0 12.98 20.41 89.20 o 2 25 0 5.48 141.21 91.44 o -11 0 1 187.77 242.03 117.86 o -9 0 1 264.85 211.15 54.02 o -7 0 1 157.59 157.21 31.64 o -5 0 1 257.09 280.98 22.71 o -3 0 1 809.21 773.01 28.38 o -1 0 1 1.76 -0.14 7.40 o 1 0 1 11654.98 12430.39 133.64 o 3 0 1 1239.29 1210.24 47.99 o 5 0 1 118.10 160.44 25.69 o 7 0 1 917.56 960.72 53.92 o 9 0 1 5554.05 5542.92 158.40 o -11 1 1 39.24 23.47 44.56 o -10 1 1 122.96 144.47 41.45 o -9 1 1 59.97 69.33 36.24 o -8 1 1 7.87 13.81 34.09 o -7 1 1 17.84 -1.21 21.09 o -6 1 1 779.71 767.69 25.48 o -5 1 1 892.94 894.63 24.22 o -4 1 1 87.64 149.53 13.27 o -3 1 1 1156.70 1122.68 21.35 o -2 1 1 560.28 431.42 15.94 o -1 1 1 80.68 66.64 6.50 o 0 1 1 155.14 132.31 5.64 o 1 1 1 107.95 129.41 8.01 o 2 1 1 7164.18 7402.65 61.05 o 3 1 1 73.41 120.92 14.19 o 4 1 1 520.98 639.91 21.18 o 5 1 1 90.23 97.37 16.14 o 6 1 1 2610.55 2582.17 44.95 o 7 1 1 339.26 352.71 30.05 o 8 1 1 572.40 529.64 41.41 o 9 1 1 146.38 270.69 41.22 o 10 1 1 23.89 25.26 41.73 o -11 2 1 185.96 154.77 45.96 o -10 2 1 296.93 348.10 43.75 o -9 2 1 88.48 95.52 35.39 o -8 2 1 121.51 137.29 29.48 o -7 2 1 0.11 -2.33 19.39 o -6 2 1 405.46 390.41 19.22 o -5 2 1 317.21 345.57 19.09 o -4 2 1 127.12 122.64 12.93 o -3 2 1 832.87 815.06 20.44 o -2 2 1 781.94 774.45 17.66 o -1 2 1 28.47 20.72 6.16 o 0 2 1 695.04 668.81 10.85 o 1 2 1 1799.76 1720.24 19.78 o 2 2 1 2597.29 2725.11 28.20 o 3 2 1 1651.60 1679.95 34.72 o 4 2 1 18.20 38.66 11.94 o 5 2 1 3074.57 3237.65 38.31 o 6 2 1 94.76 120.95 18.51 o 7 2 1 316.13 277.73 29.88 o 8 2 1 172.57 120.03 35.55 o 9 2 1 1335.37 1281.90 59.32 o 10 2 1 230.07 190.18 44.25 o -11 3 1 31.23 27.80 44.28 o -10 3 1 24.96 -37.78 37.78 o -9 3 1 10.45 -5.67 34.61 o -8 3 1 419.70 421.22 35.44 o -7 3 1 1948.28 1954.57 53.59 o -6 3 1 713.64 689.35 30.35 o -5 3 1 983.87 939.11 23.71 o -4 3 1 1315.03 1487.26 25.14 o -3 3 1 730.83 703.48 18.89 o -2 3 1 974.96 1089.35 19.14 o -1 3 1 5841.80 5363.21 44.13 o 0 3 1 90.23 108.66 16.21 o 1 3 1 4370.97 4425.24 38.90 o 2 3 1 182.00 195.64 14.17 o 3 3 1 2139.77 2142.85 34.21 o 4 3 1 463.78 523.78 21.78 o 5 3 1 247.81 243.15 16.64 o 6 3 1 1220.75 1339.42 43.33 o 7 3 1 449.84 463.77 32.48 o 8 3 1 221.42 263.67 33.02 o 9 3 1 201.85 232.35 40.20 o 10 3 1 22.10 63.18 41.55 o -11 4 1 63.35 94.37 44.67 o -10 4 1 376.79 377.94 44.88 o -9 4 1 3.55 -22.83 31.58 o -8 4 1 82.06 55.96 28.74 o -7 4 1 292.13 312.63 32.47 o -6 4 1 3862.59 3809.37 48.98 o -5 4 1 664.35 699.45 26.67 o -4 4 1 1477.73 1679.85 29.58 o -3 4 1 123.05 110.97 11.28 o -2 4 1 6793.25 6659.38 55.80 o -1 4 1 1123.79 1026.68 18.16 o 0 4 1 4166.13 4144.33 37.21 o 1 4 1 5696.13 5450.81 46.51 o 2 4 1 3370.81 3339.43 41.08 o 3 4 1 1019.31 1177.47 25.90 o 4 4 1 295.10 410.39 28.52 o 5 4 1 2.90 9.42 15.01 o 6 4 1 51.30 57.85 24.08 o 7 4 1 355.35 288.41 30.72 o 8 4 1 11.91 19.72 35.02 o 9 4 1 39.16 22.91 38.11 o 10 4 1 13.50 -20.19 41.15 o -11 5 1 28.12 18.82 43.62 o -10 5 1 30.23 -36.35 39.15 o -9 5 1 1217.44 1218.10 51.77 o -8 5 1 301.62 352.23 30.19 o -7 5 1 370.83 335.08 26.35 o -6 5 1 235.44 235.20 22.09 o -5 5 1 1214.30 1203.38 24.61 o -4 5 1 35.34 17.71 11.52 o -3 5 1 6656.54 6626.71 57.51 o -2 5 1 627.88 570.58 17.35 o -1 5 1 10.20 -10.10 10.10 o 0 5 1 1026.23 972.08 19.54 o 1 5 1 10051.97 9774.53 78.31 o 2 5 1 105.19 147.96 13.16 o 3 5 1 2225.15 2339.35 37.92 o 4 5 1 926.16 969.03 26.85 o 5 5 1 131.48 129.79 20.10 o 6 5 1 1852.35 1808.85 39.15 o 7 5 1 467.47 476.12 29.82 o 8 5 1 250.09 292.72 34.64 o 9 5 1 11.85 -37.02 37.02 o 10 5 1 144.69 170.28 44.35 o -11 6 1 37.07 31.43 43.89 o -10 6 1 389.07 387.54 43.72 o -9 6 1 2.44 1.50 32.85 o -8 6 1 7.64 18.13 26.37 o -7 6 1 333.55 278.32 27.18 o -6 6 1 1920.49 1856.64 52.08 o -5 6 1 443.27 509.25 21.65 o -4 6 1 25.02 46.13 11.57 o -3 6 1 440.35 435.36 16.81 o -2 6 1 6915.34 6955.06 59.65 o -1 6 1 2342.28 2345.75 28.20 o 0 6 1 1214.81 1119.04 23.01 o 1 6 1 568.51 586.42 18.69 o 2 6 1 658.47 643.01 20.63 o 3 6 1 3.36 -0.85 16.52 o 4 6 1 1934.99 1959.87 37.69 o 5 6 1 14.48 -10.93 18.86 o 6 6 1 19.63 31.41 22.88 o 7 6 1 226.30 211.37 27.91 o 8 6 1 25.41 14.69 44.33 o 9 6 1 108.36 75.21 35.04 o 10 6 1 231.34 267.72 46.66 o -10 7 1 0.08 22.50 39.33 o -9 7 1 1476.22 1528.34 54.43 o -8 7 1 277.00 217.81 29.41 o -7 7 1 689.51 738.71 37.61 o -6 7 1 7.18 9.00 20.99 o -5 7 1 696.61 672.33 29.45 o -4 7 1 333.47 357.70 15.84 o -3 7 1 2820.62 2663.77 35.35 o -2 7 1 1023.59 956.40 20.81 o -1 7 1 375.99 436.90 19.14 o 0 7 1 227.44 227.12 13.01 o 1 7 1 1272.31 1143.49 22.60 o 2 7 1 0.36 19.59 12.84 o 3 7 1 29.18 27.39 16.50 o 4 7 1 178.69 168.50 19.78 o 5 7 1 317.80 327.85 22.93 o 6 7 1 232.17 241.44 25.42 o 7 7 1 30.04 60.51 32.60 o 8 7 1 385.08 345.32 36.48 o 9 7 1 0.38 10.97 34.40 o 10 7 1 165.75 214.38 46.83 o -10 8 1 70.86 49.44 39.03 o -9 8 1 67.14 111.08 33.99 o -8 8 1 45.23 42.19 28.07 o -7 8 1 283.16 287.46 28.74 o -6 8 1 638.79 609.57 30.67 o -5 8 1 154.15 198.30 20.59 o -4 8 1 8.37 20.39 11.53 o -3 8 1 301.99 323.43 14.72 o -2 8 1 5994.19 5833.64 52.98 o -1 8 1 69.78 54.98 12.47 o 0 8 1 2145.95 2082.74 28.50 o 1 8 1 905.36 773.59 21.27 o 2 8 1 180.72 150.08 12.16 o 3 8 1 2673.98 2719.32 36.25 o 4 8 1 1005.71 1133.71 33.63 o 5 8 1 485.75 482.32 26.68 o 6 8 1 58.14 41.72 24.22 o 7 8 1 40.47 44.94 26.69 o 8 8 1 321.46 304.12 36.18 o 9 8 1 37.25 38.47 34.31 o 10 8 1 1.16 -34.75 42.24 o -10 9 1 268.77 298.58 44.92 o -9 9 1 243.37 267.97 36.87 o -8 9 1 462.97 459.11 33.25 o -7 9 1 592.94 581.17 35.26 o -6 9 1 14.39 11.45 22.29 o -5 9 1 10.73 19.51 19.84 o -4 9 1 9.39 23.75 14.93 o -3 9 1 1319.88 1308.16 25.17 o -2 9 1 1413.53 1444.60 25.84 o -1 9 1 4573.21 4824.19 47.11 o 0 9 1 300.81 251.65 14.59 o 1 9 1 25.70 5.65 12.80 o 2 9 1 493.60 395.54 17.64 o 3 9 1 48.42 15.64 13.99 o 4 9 1 399.24 337.56 22.33 o 5 9 1 63.84 81.21 22.14 o 6 9 1 567.87 606.98 43.61 o 7 9 1 36.01 -23.89 30.74 o 8 9 1 962.87 1041.55 45.58 o 9 9 1 6.53 -6.10 35.09 o 10 9 1 596.39 612.67 47.09 o -10 10 1 193.26 205.10 44.88 o -9 10 1 2.28 -29.88 29.88 o -8 10 1 386.44 343.25 37.70 o -7 10 1 0.05 -17.48 23.84 o -6 10 1 22.09 2.87 22.59 o -5 10 1 0.19 -5.11 20.64 o -4 10 1 102.06 81.08 15.75 o -3 10 1 487.70 432.58 19.52 o -2 10 1 340.29 384.35 18.14 o -1 10 1 349.68 350.69 18.73 o 0 10 1 52.59 53.52 13.72 o 1 10 1 1350.57 1204.03 27.21 o 2 10 1 0.27 12.18 12.92 o 3 10 1 1089.80 1059.51 26.66 o 4 10 1 654.44 724.88 41.29 o 5 10 1 1029.03 958.91 34.70 o 6 10 1 73.06 101.34 25.11 o 7 10 1 3.15 -6.52 26.51 o 8 10 1 1022.35 1054.73 46.73 o 9 10 1 104.41 99.98 44.20 o -10 11 1 493.71 486.92 50.20 o -9 11 1 2.37 -24.53 34.41 o -8 11 1 2.96 -16.32 29.67 o -7 11 1 58.10 30.83 26.99 o -6 11 1 55.94 74.76 24.57 o -5 11 1 1043.91 1086.48 35.65 o -4 11 1 169.30 169.97 17.99 o -3 11 1 0.05 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